Tanwar Akhilesh, Bagchi Biman, Pal Sourav
Physical Chemistry Division, National Chemical Laboratory, Pune 411008, India.
J Chem Phys. 2006 Dec 7;125(21):214304. doi: 10.1063/1.2400225.
Based on conceptual density functional theory, two new descriptors, the normalized atom-condensed Fukui functions (NFFs) and bond deformation kernel (BDK), are proposed to describe the O-H stretching frequency shifts in water halide-ion clusters by including local polarizations in the system. NFF, along with BDK, can be successfully used to describe interactions between different atoms, especially in cases where polarizations are quite important.
基于概念密度泛函理论，提出了两个新的描述符，即归一化原子凝聚福井函数（NFFs）和键变形核（BDK），通过考虑体系中的局域极化来描述卤离子水团簇中O-H伸缩振动频率的位移。NFF与BDK一起，能够成功地用于描述不同原子之间的相互作用，特别是在极化相当重要的情况下。
